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7 results in Authors: Vincenzo Barone

Theoretical and Computational Chemistry

Working Paper

Computational Evidence Suggests That 1-chloroethanol May Be an Intermediate in the Thermal Decomposition of 2-chloroethanol into Acetaldehyde and HCl

Zoi Salta, Agnie M. Kosmas, Oscar Ventura, Vincenzo Barone

709

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Physical Chemistry

Working Paper

Enthalpies of formation of the benzyloxyl, benzylperoxyl, hydroxyphenyl radicals and related species on the potential energy surface for the reaction of toluene with the hydroxyl radical

Oscar Ventura, Martina Kieninger, Zoi Salta, Agnie M. Kosmas, Vincenzo Barone

1,320

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Theoretical and Computational Chemistry

Working Paper

Isomerization and Fragmentation Reactions on the [C2SH4] Potential Energy Surface. The Metastable Thione-S-Methylide Isomer

Zoi Salta, Marc E. Segovia, Aline Katz, Nicola Tasinato, Vincenzo Barone, Oscar Ventura

167

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Theoretical and Computational Chemistry

Review

DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science

Andrew Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Balint Aradi, Alexei Arbuznikov, Paul Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cances, Emily Carter, Pratim Chattaraj, Henry Chermette, Ilaria Ciofini, Daniel Crawford, Frank De Proft, John Dobson, Caludia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas Gidopoulous, Peter Gill, Paola Gori-Giorgi, Andreas Gorling, TIm Gould, Stefan Grimme, Oleg Gritsenko, Hans Jorgen Jensen, Erin Johnson, Robert Jones, Martin Kaupp, Andreas Koster, Leeor Kronik, Anna Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-Francois Loos, Neepa Maitra, Frank Neese, John Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor Staroverov, Jianwei Sun, Erik Tellgren, David Tozer, Sam Trickey, Carsten Ullrich, Alberto Vela, Giovanni Vignale, Tomasz Wesolowski, Xin Xu, Weitao Yang

4,650

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Citations

Theoretical and Computational Chemistry

Working Paper

A Reinvestigation of the Deceptively Simple Reaction of Toluene with ●OH, and the Fate of the Benzyl Radical. I. a Combined Thermodynamic and Kinetic Study on the Competition Between ●OH Addition and Hydrogen Abstraction Reactions.

Zoi Salta, Agnie M. Kosmas, Marc E. Segovia, Martina Kieninger, Oscar Ventura, Vincenzo Barone

588

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Theoretical and Computational Chemistry

Working Paper

Reliable Gas Phase Reaction Rates at Affordable Cost by Means of the Parameter-Free junChS-F12 Model Chemistry

Vincenzo Barone, Jacopo Lupi, Zoi Salta, Nicola Tasinato

107

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Theoretical and Computational Chemistry

Working Paper

H–Abstraction from Dimethyl Sulfide in the Presence of an Excess of Hydroxyl Radicals. A Quantum Chemical Evaluation of Thermochemical and Kinetic Parameters Unveil an Alternative Pathway to Dimethyl Sulfoxide.

Zoi Salta, Jacopo Lupi, Vincenzo Barone, Oscar Ventura

513

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7 results in Vincenzo Barone in Authors: Vincenzo Barone

Computational Evidence Suggests That 1-chloroethanol May Be an Intermediate in the Thermal Decomposition of 2-chloroethanol into Acetaldehyde and HCl

Enthalpies of formation of the benzyloxyl, benzylperoxyl, hydroxyphenyl radicals and related species on the potential energy surface for the reaction of toluene with the hydroxyl radical

Isomerization and Fragmentation Reactions on the [C2SH4] Potential Energy Surface. The Metastable Thione-S-Methylide Isomer

DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science

A Reinvestigation of the Deceptively Simple Reaction of Toluene with ●OH, and the Fate of the Benzyl Radical. I. a Combined Thermodynamic and Kinetic Study on the Competition Between ●OH Addition and Hydrogen Abstraction Reactions.

Reliable Gas Phase Reaction Rates at Affordable Cost by Means of the Parameter-Free junChS-F12 Model Chemistry

H–Abstraction from Dimethyl Sulfide in the Presence of an Excess of Hydroxyl Radicals. A Quantum Chemical Evaluation of Thermochemical and Kinetic Parameters Unveil an Alternative Pathway to Dimethyl Sulfoxide.

7 results in Authors: Vincenzo Barone